67594125
  -OEChem-04252403282D

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M  END
> <PUBCHEM_COMPOUND_CID>
67594125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB9AAAHgAACAAADQzhngYwzvMMFgCoAyTyTASCiCAnIiAI2CG+bNgOZvLEtbuWeSjkwBHY+QeY2fOeoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-benzyloxyphenyl)-phenyl-methyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-[2-(1-pyrrolidinyl)ethyl]-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-benzoxyphenyl)-phenyl-methyl]-1-(2-pyrrolidinoethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H34N2O3/c38-35(39)34-33(30-15-7-8-16-31(30)37(34)24-23-36-21-9-10-22-36)32(27-13-5-2-6-14-27)28-17-19-29(20-18-28)40-25-26-11-3-1-4-12-26/h1-8,11-20,32H,9-10,21-25H2,(H,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
WEBVVTJRNPJWMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
530.25694295

> <PUBCHEM_MOLECULAR_FORMULA>
C35H34N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
530.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C(=O)O)C(C4=CC=CC=C4)C5=CC=C(C=C5)OCC6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C(=O)O)C(C4=CC=CC=C4)C5=CC=C(C=C5)OCC6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.25694295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  16  8
14  16  8
14  19  8
15  18  3
16  20  8
17  24  8
17  25  8
18  26  8
18  27  8
19  22  8
20  23  8
22  23  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  32  8
30  33  8
31  33  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
5  13  8
5  14  8

$$$$